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8-amino-2,12,12-trihydroxy-4,4a,5a,6,7,10,11,11a,12,12a-decahydro-2H-1,3,5-trioxa-6,7,9,11-tetraaza-2λ5-phosphatetracene-2,10-dione
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ChemBase ID:
126790
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Molecular Formular:
C10H14N5O8P
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Molecular Mass:
363.220621
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Monoisotopic Mass:
363.05799906
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SMILES and InChIs
SMILES:
O=c1nc(N)[nH]c2c1NC1C(N2)OC2C(C1(O)O)OP(=O)(OC2)O
Canonical SMILES:
O=c1nc(N)[nH]c2c1NC1C(N2)OC2C(C1(O)O)OP(=O)(OC2)O
InChI:
InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)
InChIKey:
CZAKJJUNKNPTTO-UHFFFAOYSA-N
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Cite this record
CBID:126790 http://www.chembase.cn/molecule-126790.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-amino-2,12,12-trihydroxy-4,4a,5a,6,7,10,11,11a,12,12a-decahydro-2H-1,3,5-trioxa-6,7,9,11-tetraaza-2λ5-phosphatetracene-2,10-dione
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IUPAC Traditional name
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8-amino-2,12,12-trihydroxy-4,4a,5a,6,7,11,11a,12a-octahydro-1,3,5-trioxa-6,7,9,11-tetraaza-2λ5-phosphatetracene-2,10-dione
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Synonyms
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cPMP
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Precursor Z
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Cyclic pyranopterin monophosphate
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-1.0859487
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H Acceptors
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11
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H Donor
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7
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LogD (pH = 5.5)
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-5.2981095
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LogD (pH = 7.4)
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-5.3005404
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Log P
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-3.8430476
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Molar Refractivity
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82.0206 cm3
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Polarizability
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29.074152 Å3
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Polar Surface Area
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196.99 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent